N
Nicolas Ferré
Researcher at Aix-Marseille University
Publications - 109
Citations - 7266
Nicolas Ferré is an academic researcher from Aix-Marseille University. The author has contributed to research in topics: Excited state & QM/MM. The author has an hindex of 37, co-authored 101 publications receiving 6314 citations. Previous affiliations of Nicolas Ferré include Université Paul Cézanne Aix-Marseille III & Wrocław University of Technology.
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Journal ArticleDOI
Software news and update MOLCAS 7 : The Next Generation
Francesco Aquilante,Luca De Vico,Nicolas Ferré,Giovanni Ghigo,Per-Åke Malmqvist,Pavel Neogrády,Thomas Bondo Pedersen,Michal Pitonak,Michal Pitonak,Markus Reiher,Björn O. Roos,Luis Serrano-Andrés,Miroslav Urban,Valera Veryazov,Roland Lindh +14 more
TL;DR: The Cholesky decomposition method applied to some quantum chemical methods is described, and the ElectroStatic Potential Fitted scheme, a version of a quantum mechanics/molecular mechanics hybrid method implemented in MOLCAS, is described and discussed.
Journal ArticleDOI
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
Francesco Aquilante,Jochen Autschbach,Rebecca K. Carlson,Liviu F. Chibotaru,Mickaël G. Delcey,Luca De Vico,Ignacio Fdez. Galván,Nicolas Ferré,Luis Manuel Frutos,Laura Gagliardi,Marco Garavelli,Angelo Giussani,Chad E. Hoyer,Giovanni Li Manni,Hans Lischka,Dongxia Ma,Per-Åke Malmqvist,Thomas Müller,Artur Nenov,Massimo Olivucci,Thomas Bondo Pedersen,Daoling Peng,Felix Plasser,Ben Pritchard,Markus Reiher,Ivan Rivalta,Igor Schapiro,Igor Schapiro,Javier Segarra-Martí,Michael Stenrup,Donald G. Truhlar,Liviu Ungur,Alessio Valentini,Steven Vancoillie,Valera Veryazov,Victor P. Vysotskiy,Oliver Weingart,Felipe Zapata,Roland Lindh +38 more
TL;DR: The report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm.
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Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry.
TL;DR: A scaled quantum mechanics/molecular mechanics potential is used that reproduces the isomerization path determined with multiconfigurational perturbation theory to follow the excited-state evolution of bovine Rh.
Journal ArticleDOI
Modern quantum chemistry with [Open]Molcas
Francesco Aquilante,Jochen Autschbach,Alberto Baiardi,Stefano Battaglia,Veniamin Borin,Liviu F. Chibotaru,Irene Conti,Luca De Vico,Mickaël G. Delcey,Ignacio Fernández Galván,Nicolas Ferré,Leon Freitag,Marco Garavelli,Xuejun Gong,Stefan Knecht,Ernst D. Larsson,Roland Lindh,Marcus Lundberg,Per-Åke Malmqvist,Artur Nenov,Jesper Norell,Michael Odelius,Massimo Olivucci,Thomas Bondo Pedersen,Laura Pedraza-González,Quan Manh Phung,Kristine Pierloot,Markus Reiher,Igor Schapiro,Javier Segarra-Martí,Francesco Segatta,Luis Seijo,Saumik Sen,Dumitru-Claudiu Sergentu,Christopher J. Stein,Liviu Ungur,Morgane Vacher,Alessio Valentini,Valera Veryazov +38 more
TL;DR: This article provides a comprehensive overview of the main features of the MOLCAS/OpenMolcas code, specifically reviewing the use of the code in previously reported chemical applications as well as more recent applications including the calculation of magnetic properties from optimized density matrix renormalization group wave functions.
Journal ArticleDOI
Chemi- and Bioluminescence of Cyclic Peroxides.
Morgane Vacher,Ignacio Fernández Galván,Bo-Wen Ding,Stefan Schramm,Romain Berraud-Pache,Panče Naumov,Nicolas Ferré,Ya-Jun Liu,Isabelle Navizet,Daniel Roca-Sanjuán,Wilhelm J. Baader,Roland Lindh +11 more
TL;DR: A molecular-orbital perspective is adopted to explain the chemistry behind chemiexcitation in both chemi- and bioluminescence and should be an inspiration to human design of new molecular systems expressing unique light-emitting properties.